Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based...

Descripción completa

Detalles Bibliográficos
Autores principales: Skoko, Sulejman, Ambrosetti, Matteo, Giovannini, Tommaso, Cappelli, Chiara
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764712/
https://www.ncbi.nlm.nih.gov/pubmed/33322361
http://dx.doi.org/10.3390/molecules25245853

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764712/
https://www.ncbi.nlm.nih.gov/pubmed/33322361
http://dx.doi.org/10.3390/molecules25245853

Ejemplares similares